1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea

C27H30FN9O3 — CID 135226257

IUPAC1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
SMILESCNc1ncc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)O[C@H]3c3ccnc(F)c3)c2C)cn1
InChIInChI=1S/C27H30FN9O3/c1-17-23(19-14-31-26(29-2)32-15-19)35-37(20-7-5-4-6-8-20)25(17)34-27(38)33-21-16-36(11-12-39-3)40-24(21)18-9-10-30-22(28)13-18/h4-10,13-15,21,24H,11-12,16H2,1-3H3,(H,29,31,32)(H2,33,34,38)/t21-,24+/m1/s1
InChIKeyHEPJWJTVXYUTSV-QPPBQGQZSA-N
MW547.60 g/mol
LogP3.34
Rot. Bonds9

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea (PubChem CID 135226257) has the molecular formula C27H30FN9O3 and a molecular weight of 547.60 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
PubChem CID135226257
Molecular FormulaC27H30FN9O3
Molecular Weight547.60 g/mol
Exact Mass547.25
IUPAC Name1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
SMILESCNc1ncc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)O[C@H]3c3ccnc(F)c3)c2C)cn1
InChIInChI=1S/C27H30FN9O3/c1-17-23(19-14-31-26(29-2)32-15-19)35-37(20-7-5-4-6-8-20)25(17)34-27(38)33-21-16-36(11-12-39-3)40-24(21)18-9-10-30-22(28)13-18/h4-10,13-15,21,24H,11-12,16H2,1-3H3,(H,29,31,32)(H2,33,34,38)/t21-,24+/m1/s1
InChIKeyHEPJWJTVXYUTSV-QPPBQGQZSA-N
XLogP3.34
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea (CID 135226257) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea is CNc1ncc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3CN(CCOC)O[C@H]3c3ccnc(F)c3)c2C)cn1.
What is the InChIKey of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?
The InChIKey is HEPJWJTVXYUTSV-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H30FN9O3/c1-17-23(19-14-31-26(29-2)32-15-19)35-37(20-7-5-4-6-8-20)25(17)34-27(38)33-21-16-36(11-12-39-3)40-24(21)18-9-10-30-22(28)13-18/h4-10,13-15,21,24H,11-12,16H2,1-3H3,(H,29,31,32)(H2,33,34,38)/t21-,24+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea has a molecular weight of 547.60 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(methylamino)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).